ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate

C14H15BrO3S — CID 152677428

IUPACethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(COC)c2c1CBr
InChIInChI=1S/C14H15BrO3S/c1-3-18-14(16)13-10(7-15)12-9(8-17-2)5-4-6-11(12)19-13/h4-6H,3,7-8H2,1-2H3
InChIKeyZMUUFKVCSMTZJX-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.12
Rot. Bonds5

About ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate

ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 152677428) has the molecular formula C14H15BrO3S and a molecular weight of 343.24 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID152677428
Molecular FormulaC14H15BrO3S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Nameethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(COC)c2c1CBr
InChIInChI=1S/C14H15BrO3S/c1-3-18-14(16)13-10(7-15)12-9(8-17-2)5-4-6-11(12)19-13/h4-6H,3,7-8H2,1-2H3
InChIKeyZMUUFKVCSMTZJX-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577528
methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate
CID 131377230
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
CID 155577537
ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
CID 150691192
ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 7700491
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 152677428) is ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(COC)c2c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is ZMUUFKVCSMTZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S/c1-3-18-14(16)13-10(7-15)12-9(8-17-2)5-4-6-11(12)19-13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate?
ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 343.24 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 152677428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).